CID 5273311

(1r)-1,4-anhydro-2-deoxy-1-(3,4-dihydroxyphenyl)-5-o-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-d-erythro-pentitol

Structural Information

Molecular Formula
C11H17O14P3
SMILES
C1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C11H17O14P3/c12-7-2-1-6(3-8(7)13)10-4-9(14)11(23-10)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-3,9-14H,4-5H2,(H,18,19)(H,20,21)(H2,15,16,17)/t9-,10+,11+/m0/s1
InChIKey
DOLYIXVOGYKSHD-HBNTYKKESA-N
Compound name
[[(2R,3S,5R)-5-(3,4-dihydroxyphenyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

465.98312 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.99040 189.5
[M+Na]+ 488.97234 190.0
[M-H]- 464.97584 186.4
[M+NH4]+ 484.01694 181.7
[M+K]+ 504.94628 194.4
[M+H-H2O]+ 448.98038 177.4
[M+HCOO]- 510.98132 208.1
[M+CH3COO]- 524.99697 217.3
[M+Na-2H]- 486.95779 194.4
[M]+ 465.98257 178.9
[M]- 465.98367 178.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.